Chemical Components in the PDB

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AEH : Summary

Code

AEH

One-letter code

X

Molecule name

4-(2-aminoethyl)-2-ethylphenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-aminoethyl)-2-ethylphenol
OpenEye OEToolkits 1.5.0 4-(2-aminoethyl)-2-ethyl-phenol

Formula

C10 H15 N O

Formal charge

0

Molecular weight

165.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1CC)CCN
SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN
Canonical SMILES CACTVS 3.341 CCc1cc(CCN)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cc(ccc1O)CCN

IUPAC InChI

InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

IUPAC InChI key

LDAFQVRTSOETPE-UHFFFAOYSA-N
AEH

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AEH : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N N N 0 2.319 -1.466 0.585
2 C5 C C5 N Y N 0 -0.974 0.373 0.413
3 C6 C C6 N Y N 0 0.761 1.873 -0.274
4 C8 C C8 N N N 0 2.678 -2.104 -0.758
5 C10 C C10 N N N 0 -2.432 0.101 0.681
6 N12 N N12 N N N 0 -4.518 -0.683 -0.334
7 O7 O O7 N N N 0 3.017 1.118 -0.321
8 C3 C C3 N Y N 0 1.702 0.872 -0.079
9 C9 C C9 N Y N 0 -0.575 1.621 -0.027
10 C11 C C11 N N N 0 -3.097 -0.418 -0.595
11 C2 C C2 N Y N 0 -0.038 -0.625 0.613
12 C1 C C1 N Y N 0 1.299 -0.378 0.368
13 H4 H H4 N N N 0 1.905 -2.225 1.249
14 H4A H H4A N N N 0 3.215 -1.039 1.036
15 H6 H H6 N N N 0 1.073 2.847 -0.621
16 H8 H H8 N N N 0 3.416 -2.891 -0.601
17 H8A H H8A N N N 0 1.782 -2.531 -1.208
18 H8B H H8B N N N 0 3.092 -1.346 -1.422
19 H10 H H10 N N N 0 -2.523 -0.647 1.469
20 H10A H H10A N N N 0 -2.921 1.022 0.997
21 HN12 H HN12 N N N 0 -4.98 0.14 0.022
22 HN1A H HN1A N N N 0 -4.98 -1.027 -1.162
23 HO7 H HO7 N N N 0 3.502 1.45 0.447
24 H9 H H9 N N N 0 -1.307 2.4 -0.179
25 H11 H H11 N N N 0 -3.006 0.33 -1.383
26 H11A H H11A N N N 0 -2.608 -1.339 -0.911
27 H2 H H2 N N N 0 -0.352 -1.597 0.961



AEH : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C8 C C sing 1.53 N N
2 C4 C1 C C sing 1.51 N N
3 C5 C10 C C sing 1.51 N N
4 C5 C9 C C doub 1.38 N Y
5 C5 C2 C C sing 1.38 N Y
6 C6 C3 C C doub 1.39 N Y
7 C6 C9 C C sing 1.38 N Y
8 C10 C11 C C sing 1.53 N N
9 N12 C11 N C sing 1.47 N N
10 O7 C3 O C sing 1.36 N N
11 C3 C1 C C sing 1.39 N Y
12 C2 C1 C C doub 1.38 N Y
13 C4 H4 C H sing 1.09 N N
14 C4 H4A C H sing 1.09 N N
15 C6 H6 C H sing 1.08 N N
16 C8 H8 C H sing 1.09 N N
17 C8 H8A C H sing 1.09 N N
18 C8 H8B C H sing 1.09 N N
19 C10 H10 C H sing 1.09 N N
20 C10 H10A C H sing 1.09 N N
21 N12 HN12 N H sing 1.01 N N
22 N12 HN1A N H sing 1.01 N N
23 O7 HO7 O H sing 0.97 N N
24 C9 H9 C H sing 1.08 N N
25 C11 H11 C H sing 1.09 N N
26 C11 H11A C H sing 1.09 N N
27 C2 H2 C H sing 1.08 N N



AEH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AEH 3bug Open in New Window Bound ligand 1 1